Ali A Khairbek

9PUBLICATIONS
5CO-AUTHORS
Main group metal chemistryRadiation and matterMetal organic frameworksComputational chemistryQuantum computation
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Publications (9)

|Jul 17, 2026
Electron Affinity of Actinide (IV) Carboxylate Complexes From MN12-L Density-Functional Calculations and Explainable Machine Learning.

|Jul 01, 2026
Ligand-dependent electronic structure, bonding, and optical properties of M(L)(CO)2 complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): a systematic DFT/TD-DFT study.

|May 29, 2026
Interpretable machine-learning prediction of DFT energies per atom and identification of magic numbers in coinage-metal nanoclusters (N ≤ 55) from the open quantum cluster database.

|Apr 20, 2026
Mechanistic and electronic structure insights into formate formation in uranium and related actinide complexes.

|Mar 30, 2026
A Comparative DFT Study of Pd- and Ni-Based Catalysts in the Narasaka-Heck/C(sp3)-H Activation Reaction.

Renjith Thomas, Maha I Al-Zaben, Abdullah Yahya Abdullah Alzahrani

|Dec 19, 2025
Modeling the stability diagram and electrical conductance of a tunneling resonance system based on a carbon nanotube quantum dot.

Ali Moulhim, Ali A Khairbek

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Frequent Collaborators

8 joint publications

Renjith Thomas

2 joint publications

Mohammad Abd-Al Hakim Badawi

2 joint publications

Ralph Puchta

2 joint publications

Samy F Mahmoud